Chemoinformaics analysis of HARMAN
Molecular Weight | 182.226 | nRot | 0 |
Heavy Atom Molecular Weight | 172.146 | nRig | 15 |
Exact Molecular Weight | 182.084 | nRing | 3 |
Solubility: LogS | -2.545 | nHRing | 2 |
Solubility: LogP | 2.788 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 13 |
No. of Oxygen atom | 0 | No. of Arom Bond | 15 |
nHA | 1 | APOL | 28.9079 |
nHD | 1 | BPOL | 11.7421 |
QED | 0.568 |
Synth | 2.017 |
Natural Product Likeliness | 0.307 |
NR-PPAR-gamma | 0.041 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0.005 |
HIA | 0.005 |
CACO-2 | -4.727 |
MDCK | 0.0000215 |
BBB | 0.937 |
PPB | 0.861618 |
VDSS | 1.43 |
FU | 0.097569 |
CYP1A2-inh | 0.989 |
CYP1A2-sub | 0.944 |
CYP2c19-inh | 0.6 |
CYP2c19-sub | 0.632 |
CYP2c9-inh | 0.172 |
CYP2c9-sub | 0.839 |
CYP2d6-inh | 0.797 |
CYP2d6-sub | 0.886 |
CYP3a4-inh | 0.584 |
CYP3a4-sub | 0.39 |
CL | 4.281 |
T12 | 0.416 |
hERG | 0.03 |
Ames | 0.813 |
ROA | 0.953 |
SkinSen | 0.662 |
Carcinogencity | 0.494 |
EI | 0.979 |
Respiratory | 0.988 |
NR-Aromatase | 0.746 |
Antiviral | No |
Prediction | 0.619408 |